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159878-02-1 | Carbamic acid, N-[(1R,2S)-3-chloro-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester
CAS No: 159878-02-1 Catalog No: AG001RHM MDL No:MFCD06411610
Product Description
Catalog Number:
AG001RHM
Chemical Name:
Carbamic acid, N-[(1R,2S)-3-chloro-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester
CAS Number:
159878-02-1
Molecular Formula:
C18H20ClNO3S
Molecular Weight:
365.8743
MDL Number:
MFCD06411610
IUPAC Name:
benzyl N-[(2R,3S)-4-chloro-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
InChI:
InChI=1S/C18H20ClNO3S/c19-11-17(21)16(13-24-15-9-5-2-6-10-15)20-18(22)23-12-14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+/m0/s1
InChI Key:
YMCLVAZUQJPLTE-DLBZAZTESA-N
SMILES:
ClC[C@H]([C@@H](NC(=O)OCc1ccccc1)CSc1ccccc1)O
EC Number:
605-193-0
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
365.085g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
365.872g/mol
Monoisotopic Mass:
365.085g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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